MMsINC Database Search


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MMsINC code: MMs02767788

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc(ccc1O)\C=C(/C(=O)Nc1ccc(OC)cc1)\C#N

InChI:

InChI=1/C17H13BrN2O3/c1-23-14-5-3-13(4-6-14)20-17(22)12(10-19)8-11-2-7-16(21)15(18)9-11/h2-9,21H,1H3,(H,20,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6363 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.02647	SlogP: 3.70898	Reactive groups: 0

Topological Properties
Globularity: 0.0106064	Sterimol/B1: 2.46674	Sterimol/B2: 3.0193	Sterimol/B3: 3.43842
Sterimol/B4: 5.93792	Sterimol/L: 18.9796

Surface and Volume Properties
Accessible surface: 576.019	Positive charged surface: 300.416	Negative charged surface: 275.603	Volume: 307.125
Hydrophobic surface: 434.796	Hydrophilic surface: 141.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.